TY  - CHAP
AU  - Smiatek, Jens
AU  - Holm, Christian
A3  - Andreoni, Wanda
A3  - Yip, Sidney
TI  - From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions
CY  - Cham
PB  - Springer International Publishing
M1  - FZJ-2021-05237
SP  - 15 p.
PY  - 2018
AB  - Polyelectrolytes reveal interesting properties in solution. At short length scales,the dissociation of counterions is heavily affected by the chemical structure of thepolyelectrolyte, the properties of the solution, and specific ion effects. At largerlength  scales,  the  structure  of  polyelectrolyte  solutions  is  dominated  by  long-range interactions. In the special case of dissolved polyanions and polycations,polyelectrolyte  complexes  or  multilayers  can  form.  In  this  review  we  presentdistinct  simulation  approaches  to  study  the  corresponding  effects  at  differentlength scales in more detail. Whereas at short length scales, atomistic moleculardynamics  simulation  is  often  the  method  of  choice,  semi-coarse-grained  and coarse-grained models with a lower level of details reveal their benefits at largerlength scales.
LB  - PUB:(DE-HGF)7
DO  - DOI:10.1007/978-3-319-42913-7_33-1
UR  - https://juser.fz-juelich.de/record/903582
ER  -